trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid

C25H21BrO4 — CID 130428466

IUPACtrans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1[C@H](c2ccccc2)C(C(=O)OCc2ccc(Br)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H21BrO4/c26-19-13-11-16(12-14-19)15-30-25(29)23-20(17-7-3-1-4-8-17)22(24(27)28)21(23)18-9-5-2-6-10-18/h1-14,20-23H,15H2,(H,27,28)/t20-,21-,22?,23?/m0/s1
InChIKeyTUIVMGPGCGTISM-SIYKVTCMSA-N
MW465.34 g/mol
LogP5.39
Rot. Bonds6

About trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid

trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 130428466) has the molecular formula C25H21BrO4 and a molecular weight of 465.34 g/mol. Its IUPAC name is trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID130428466
Molecular FormulaC25H21BrO4
Molecular Weight465.34 g/mol
Exact Mass464.06
IUPAC Nametrans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1[C@H](c2ccccc2)C(C(=O)OCc2ccc(Br)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H21BrO4/c26-19-13-11-16(12-14-19)15-30-25(29)23-20(17-7-3-1-4-8-17)22(24(27)28)21(23)18-9-5-2-6-10-18/h1-14,20-23H,15H2,(H,27,28)/t20-,21-,22?,23?/m0/s1
InChIKeyTUIVMGPGCGTISM-SIYKVTCMSA-N
XLogP5.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid (CID 130428466) is trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid is O=C(O)C1[C@H](c2ccccc2)C(C(=O)OCc2ccc(Br)cc2)[C@H]1c1ccccc1.
What is the InChIKey of trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is TUIVMGPGCGTISM-SIYKVTCMSA-N. The full InChI is InChI=1S/C25H21BrO4/c26-19-13-11-16(12-14-19)15-30-25(29)23-20(17-7-3-1-4-8-17)22(24(27)28)21(23)18-9-5-2-6-10-18/h1-14,20-23H,15H2,(H,27,28)/t20-,21-,22?,23?/m0/s1.
What are the key properties of trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid?
trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 465.34 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130428466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).